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PUBCHEM-ZINC03606293

 MMsINC code: MMs03020336
Type: Ionized
Formula: C11H19N2+
SMILES:   [NH3+]Cc1nc(ccc1)CCCCC
InChI:   InChI=1/C11H18N2/c1-2-3-4-6-10-7-5-8-11(9-12)13-10/h5,7-8H,2-4,6,9,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.287 g/mol  logS: -1.98101  SlogP: 1.82257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619848  Sterimol/B1: 2.73779  Sterimol/B2: 3.41201  Sterimol/B3: 3.91087
  Sterimol/B4: 5.52356  Sterimol/L: 13.7645 
 
 Surface and Volume Properties
  Accessible surface: 446.368  Positive charged surface: 354.813  Negative charged surface: 91.555  Volume: 208
  Hydrophobic surface: 348.124  Hydrophilic surface: 98.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03020335
PUBCHEM-ZINC03606293